4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid

C93H99Cl4F4N17O16 — CID 162220859

IUPAC4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid
SMILESCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(C(=O)NC)CCOCC1.CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(C(=O)O)CCOCC1.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC1(C(=O)O)CCOCC1.NC1(C(=O)O)CCOCC1
InChIInChI=1S/C25H29ClFN5O3.C24H26ClFN4O4.C22H22ClFN4O4.C16H11ClFN3O2.C6H11NO3/c1-4-32(25(24(33)28-2)8-10-35-11-9-25)14-16-12-17-20(13-21(16)34-3)29-15-30-23(17)31-19-7-5-6-18(26)22(19)27;1-3-30(24(23(31)32)7-9-34-10-8-24)13-15-11-16-19(12-20(15)33-2)27-14-28-22(16)29-18-6-4-5-17(25)21(18)26;1-31-18-10-17-14(9-13(18)11-27-22(21(29)30)5-7-32-8-6-22)20(26-12-25-17)28-16-4-2-3-15(23)19(16)24;1-23-14-6-13-10(5-9(14)7-22)16(20-8-19-13)21-12-4-2-3-11(17)15(12)18;7-6(5(8)9)1-3-10-4-2-6/h5-7,12-13,15H,4,8-11,14H2,1-3H3,(H,28,33)(H,29,30,31);4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,31,32)(H,27,28,29);2-4,9-10,12,27H,5-8,11H2,1H3,(H,29,30)(H,25,26,28);2-8H,1H3,(H,19,20,21);1-4,7H2,(H,8,9)
InChIKeyZUCGRFBVJTYIFO-UHFFFAOYSA-N
MW1928.72 g/mol
LogP16.39
Rot. Bonds28

About 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid

4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid (PubChem CID 162220859) has the molecular formula C93H99Cl4F4N17O16 and a molecular weight of 1928.72 g/mol. Its IUPAC name is 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid
PubChem CID162220859
Molecular FormulaC93H99Cl4F4N17O16
Molecular Weight1928.72 g/mol
Exact Mass1925.61
IUPAC Name4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid
SMILESCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(C(=O)NC)CCOCC1.CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(C(=O)O)CCOCC1.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC1(C(=O)O)CCOCC1.NC1(C(=O)O)CCOCC1
InChIInChI=1S/C25H29ClFN5O3.C24H26ClFN4O4.C22H22ClFN4O4.C16H11ClFN3O2.C6H11NO3/c1-4-32(25(24(33)28-2)8-10-35-11-9-25)14-16-12-17-20(13-21(16)34-3)29-15-30-23(17)31-19-7-5-6-18(26)22(19)27;1-3-30(24(23(31)32)7-9-34-10-8-24)13-15-11-16-19(12-20(15)33-2)27-14-28-22(16)29-18-6-4-5-17(25)21(18)26;1-31-18-10-17-14(9-13(18)11-27-22(21(29)30)5-7-32-8-6-22)20(26-12-25-17)28-16-4-2-3-15(23)19(16)24;1-23-14-6-13-10(5-9(14)7-22)16(20-8-19-13)21-12-4-2-3-11(17)15(12)18;7-6(5(8)9)1-3-10-4-2-6/h5-7,12-13,15H,4,8-11,14H2,1-3H3,(H,28,33)(H,29,30,31);4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,31,32)(H,27,28,29);2-4,9-10,12,27H,5-8,11H2,1H3,(H,29,30)(H,25,26,28);2-8H,1H3,(H,19,20,21);1-4,7H2,(H,8,9)
InChIKeyZUCGRFBVJTYIFO-UHFFFAOYSA-N
XLogP16.39
TPSA427.68 Ų
H-Bond Donors10
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001928.72
LogP ≤ 516.39
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[4-(3-chloro-2-fluoroanilino)-7-ethoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid
CID 163926955
N-[1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]cyclopropyl]formamide
CID 141260197
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412
3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-3-carboxylic acid
CID 69048108
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767

Frequently Asked Questions

What is the IUPAC name of 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid (CID 162220859) is 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid is CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(C(=O)NC)CCOCC1.CCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)C1(C(=O)O)CCOCC1.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C=O.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CNC1(C(=O)O)CCOCC1.NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid?
The InChIKey is ZUCGRFBVJTYIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O3.C24H26ClFN4O4.C22H22ClFN4O4.C16H11ClFN3O2.C6H11NO3/c1-4-32(25(24(33)28-2)8-10-35-11-9-25)14-16-12-17-20(13-21(16)34-3)29-15-30-23(17)31-19-7-5-6-18(26)22(19)27;1-3-30(24(23(31)32)7-9-34-10-8-24)13-15-11-16-19(12-20(15)33-2)27-14-28-22(16)29-18-6-4-5-17(25)21(18)26;1-31-18-10-17-14(9-13(18)11-27-22(21(29)30)5-7-32-8-6-22)20(26-12-25-17)28-16-4-2-3-15(23)19(16)24;1-23-14-6-13-10(5-9(14)7-22)16(20-8-19-13)21-12-4-2-3-11(17)15(12)18;7-6(5(8)9)1-3-10-4-2-6/h5-7,12-13,15H,4,8-11,14H2,1-3H3,(H,28,33)(H,29,30,31);4-6,11-12,14H,3,7-10,13H2,1-2H3,(H,31,32)(H,27,28,29);2-4,9-10,12,27H,5-8,11H2,1H3,(H,29,30)(H,25,26,28);2-8H,1H3,(H,19,20,21);1-4,7H2,(H,8,9).
What are the key properties of 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid?
4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid has a molecular weight of 1928.72 g/mol, XLogP of 16.39, 28 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminooxane-4-carboxylic acid;4-(3-chloro-2-fluoroanilino)-7-methoxyquinazoline-6-carbaldehyde;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methylamino]oxane-4-carboxylic acid;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]-N-methyloxane-4-carboxamide;4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-ethylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 162220859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).